(1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H17ClF3N3O6S2 — CID 19251547

About (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251547) has the molecular formula C28H17ClF3N3O6S2 and a molecular weight of 648.04 g/mol. Its IUPAC name is (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251547
• Molecular Formula: C28H17ClF3N3O6S2
• Molecular Weight: 648.04 g/mol
• Exact Mass: 647.02
• IUPAC Name: (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H17ClF3N3O6S2/c29-15-5-1-3-13(9-15)12-41-19-8-7-17(35(39)40)11-18(19)20-21-23(42-24-22(20)43-27(38)33-24)26(37)34(25(21)36)16-6-2-4-14(10-16)28(30,31)32/h1-11,20-21,23H,12H2,(H,33,38)/t20-,21-,23+/m0/s1
• InChIKey: CMOOVRCHSCKVGY-QNWVGRARSA-N
• XLogP: 6.39
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.04
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251547) is (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is CMOOVRCHSCKVGY-QNWVGRARSA-N. The full InChI is InChI=1S/C28H17ClF3N3O6S2/c29-15-5-1-3-13(9-15)12-41-19-8-7-17(35(39)40)11-18(19)20-21-23(42-24-22(20)43-27(38)33-24)26(37)34(25(21)36)16-6-2-4-14(10-16)28(30,31)32/h1-11,20-21,23H,12H2,(H,33,38)/t20-,21-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 648.04 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).